2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide

C19H16N4O3S — CID 1267679

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)COC3=O)n1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-12-21-22-19(23(12)15-5-3-2-4-6-15)27-11-17(24)20-14-7-8-16-13(9-14)10-26-18(16)25/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyUMLQZNQBQVYNQW-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.98
Rot. Bonds5

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide (PubChem CID 1267679) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
PubChem CID1267679
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)COC3=O)n1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c1-12-21-22-19(23(12)15-5-3-2-4-6-15)27-11-17(24)20-14-7-8-16-13(9-14)10-26-18(16)25/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyUMLQZNQBQVYNQW-UHFFFAOYSA-N
XLogP2.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide (CID 1267679) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide is Cc1nnc(SCC(=O)Nc2ccc3c(c2)COC3=O)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The InChIKey is UMLQZNQBQVYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-21-22-19(23(12)15-5-3-2-4-6-15)27-11-17(24)20-14-7-8-16-13(9-14)10-26-18(16)25/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide has a molecular weight of 380.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide is sourced from PubChem (CID 1267679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).